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BioLiP

PDB CCD ID: QNU
Number of entries in BioLiP: 3
Chemical formula: C19 H16 Cl N3 O
InChI: InChI=1S/C19H16ClN3O/c20-14-6-5-13-9-21-10-17(16(13)7-14)19(24)23-18-11-22-8-12-3-1-2-4-15(12)18/h1-8,11,17,21H,9-10H2,(H,23,24)/t17-/m1/s1
InChIKey: SYSIIGBRVBHDHN-QGZVFWFLSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1ccc2c(c1)cncc2NC(=O)C3CNCc4c3cc(cc4)Cl
OpenEye OEToolkits 2.0.7c1ccc2c(c1)cncc2NC(=O)[C@@H]3CNCc4c3cc(cc4)Cl
CACTVS 3.385Clc1ccc2CNC[CH](C(=O)Nc3cncc4ccccc34)c2c1
CACTVS 3.385Clc1ccc2CNC[C@@H](C(=O)Nc3cncc4ccccc34)c2c1
ACDLabs 12.01Clc1ccc2CNCC(c2c1)C(=O)Nc1cncc2ccccc21
Name:(4S)-6-chloro-N-(isoquinolin-4-yl)-1,2,3,4-tetrahydroisoquinoline-4-carboxamide
Reference:
  • Chengxin Zhang, Xi Zhang, Peter L Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).
  • Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).

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